ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate

C16H22N4O3S — CID 51658902

About ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate (PubChem CID 51658902) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
• PubChem CID: 51658902
• Molecular Formula: C16H22N4O3S
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.14
• IUPAC Name: ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(Cc2cc(=O)n3nc(CC)sc3n2)C1
• InChI: InChI=1S/C16H22N4O3S/c1-3-13-18-20-14(21)8-12(17-16(20)24-13)10-19-7-5-6-11(9-19)15(22)23-4-2/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1
• InChIKey: KYAMZQLRZAYOOE-NSHDSACASA-N
• XLogP: 1.49
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate (CID 51658902) is ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cc(=O)n3nc(CC)sc3n2)C1.

What is the InChIKey of ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate?

The InChIKey is KYAMZQLRZAYOOE-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-3-13-18-20-14(21)8-12(17-16(20)24-13)10-19-7-5-6-11(9-19)15(22)23-4-2/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1.

What are the key properties of ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate?

ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 51658902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).